==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 01-JUL-09 3I46 . COMPND 2 MOLECULE: BETA-HEMOLYSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR M.HUSEBY,K.SHI,A.C.KRUSE,D.H.OHLENDORF . 578 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24540.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 362 62.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 50 8.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 109 18.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 38 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 102 17.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 0 0 2 0 0 1 4 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 4 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 7 2 2 3 5 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 2 0 0 2 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 9 A D 0 0 78 0, 0.0 287,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 147.4 -10.0 9.7 -36.4 2 10 A L - 0 0 5 285,-0.1 2,-0.4 37,-0.0 286,-0.4 -0.133 360.0-147.6 -67.0 159.6 -7.1 9.7 -33.9 3 11 A K + 0 0 100 284,-0.1 36,-2.3 2,-0.0 37,-1.8 -0.995 28.3 177.0-121.9 127.1 -5.9 6.9 -31.7 4 12 A L E -aB 40 286A 0 282,-2.5 282,-2.9 -2,-0.4 2,-0.4 -0.947 24.0-155.1-133.5 155.5 -4.5 8.1 -28.4 5 13 A V E -aB 41 285A 0 35,-1.6 37,-2.3 -2,-0.3 2,-0.4 -0.958 9.0-166.6-119.0 145.1 -3.2 6.8 -25.1 6 14 A S E +aB 42 284A 0 278,-2.3 278,-2.5 -2,-0.4 2,-0.4 -0.999 14.4 172.7-126.1 136.0 -3.2 8.7 -21.8 7 15 A H E -a 43 0A 0 35,-2.0 37,-1.9 -2,-0.4 2,-0.8 -0.949 32.2-151.1-150.6 124.1 -1.1 7.5 -18.9 8 16 A N E -a 44 0A 0 -2,-0.4 273,-0.6 274,-0.2 37,-0.2 -0.842 24.0-169.6 -86.5 114.3 -0.2 8.8 -15.4 9 17 A V E - 0 0 0 35,-2.7 36,-0.2 -2,-0.8 -1,-0.1 0.446 23.1-132.8 -96.5 2.2 3.2 7.2 -15.1 10 18 A Y E + 0 0 19 34,-0.3 2,-1.0 1,-0.2 36,-0.1 0.892 42.0 162.0 52.5 48.3 4.1 7.8 -11.4 11 19 A M E -a 46 0A 0 34,-2.3 37,-2.4 33,-0.2 36,-0.9 -0.556 17.0-177.9 -99.1 69.1 7.6 9.0 -12.0 12 20 A L - 0 0 24 -2,-1.0 2,-0.1 35,-0.2 8,-0.1 -0.147 41.4 -74.2 -62.0 159.2 8.2 10.7 -8.7 13 21 A S > - 0 0 15 1,-0.2 4,-1.9 34,-0.1 3,-0.3 -0.391 34.0-145.7 -53.4 122.0 11.5 12.6 -8.0 14 22 A T T 4 S+ 0 0 40 1,-0.2 -1,-0.2 2,-0.2 -2,-0.1 0.551 97.8 64.1 -69.9 -6.2 14.3 10.0 -7.4 15 23 A V T 4 S+ 0 0 122 2,-0.2 -1,-0.2 1,-0.1 -2,-0.0 0.910 113.3 29.5 -79.7 -47.1 15.7 12.5 -4.8 16 24 A L T 4 S+ 0 0 124 -3,-0.3 -2,-0.2 1,-0.2 -1,-0.1 0.702 138.9 26.4 -84.4 -19.8 12.7 12.2 -2.5 17 25 A Y >< + 0 0 108 -4,-1.9 3,-0.9 1,-0.1 -1,-0.2 -0.593 66.6 169.2-142.2 77.0 12.0 8.6 -3.5 18 26 A P T 3 S+ 0 0 86 0, 0.0 3,-0.2 0, 0.0 -4,-0.1 0.636 72.2 50.3 -73.0 -10.5 15.1 6.8 -4.7 19 27 A N T 3 + 0 0 76 1,-0.2 -5,-0.1 2,-0.1 249,-0.0 -0.033 69.7 103.9-120.1 32.8 13.7 3.2 -4.8 20 28 A W S < S- 0 0 28 -3,-0.9 -1,-0.2 -8,-0.1 -8,-0.1 0.142 90.6-113.0 -97.3 18.4 10.4 3.4 -6.8 21 29 A G > + 0 0 17 -3,-0.2 4,-2.4 3,-0.1 5,-0.2 0.801 58.5 159.1 58.7 35.8 12.0 1.8 -10.0 22 30 A Q H > + 0 0 4 2,-0.2 4,-1.9 1,-0.2 3,-0.2 0.965 68.8 41.6 -53.9 -62.8 11.6 5.0 -12.0 23 31 A Y H > S+ 0 0 96 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.921 115.5 50.5 -56.8 -45.7 14.3 4.3 -14.7 24 32 A K H > S+ 0 0 108 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.875 108.3 51.4 -63.8 -37.6 13.3 0.7 -15.1 25 33 A R H X S+ 0 0 0 -4,-2.4 4,-2.8 -3,-0.2 5,-0.3 0.873 103.7 59.4 -67.4 -30.3 9.6 1.4 -15.5 26 34 A A H X S+ 0 0 0 -4,-1.9 4,-1.7 -5,-0.2 -1,-0.2 0.891 109.4 44.2 -61.6 -35.8 10.5 4.0 -18.2 27 35 A D H X S+ 0 0 49 -4,-1.5 4,-1.4 2,-0.2 -2,-0.2 0.888 111.8 52.2 -75.4 -37.8 12.1 1.1 -20.1 28 36 A L H X S+ 0 0 20 -4,-2.3 4,-0.7 2,-0.2 -2,-0.2 0.874 110.2 48.2 -65.3 -37.4 9.2 -1.3 -19.4 29 37 A I H >< S+ 0 0 0 -4,-2.8 3,-1.0 2,-0.2 6,-0.3 0.921 107.2 56.1 -66.1 -45.5 6.7 1.3 -20.7 30 38 A G H 3< S+ 0 0 15 -4,-1.7 -1,-0.2 -5,-0.3 -2,-0.2 0.846 113.3 42.8 -53.4 -32.4 8.8 1.8 -23.8 31 39 A Q H 3< S+ 0 0 133 -4,-1.4 -1,-0.2 -5,-0.1 -2,-0.2 0.559 92.1 107.9 -94.8 -9.3 8.5 -1.9 -24.4 32 40 A S << - 0 0 4 -3,-1.0 4,-0.1 -4,-0.7 -3,-0.1 -0.012 69.3-129.4 -60.3 168.6 4.8 -2.4 -23.6 33 41 A S S > S+ 0 0 80 2,-0.1 3,-1.9 1,-0.1 -1,-0.1 0.846 101.5 62.3 -86.3 -40.0 2.1 -3.1 -26.2 34 42 A Y T 3 S+ 0 0 1 1,-0.3 -1,-0.1 3,-0.0 -5,-0.0 0.801 97.5 59.5 -57.6 -28.7 -0.3 -0.4 -25.3 35 43 A I T 3 S+ 0 0 2 -6,-0.3 3,-0.4 2,-0.1 -1,-0.3 0.653 95.8 83.0 -76.4 -13.6 2.2 2.3 -26.1 36 44 A K S < S+ 0 0 79 -3,-1.9 3,-0.1 1,-0.2 -3,-0.0 -0.500 83.5 20.7 -94.4 155.5 2.5 1.2 -29.7 37 45 A N S S+ 0 0 114 1,-0.2 2,-0.2 -2,-0.2 -1,-0.2 0.620 87.9 121.9 70.0 20.2 0.4 1.9 -32.8 38 46 A N - 0 0 5 -3,-0.4 -1,-0.2 1,-0.1 -34,-0.2 -0.647 58.9-140.5-104.9 163.8 -1.2 5.1 -31.5 39 47 A D S S+ 0 0 12 -36,-2.3 60,-2.8 1,-0.3 61,-0.3 0.923 84.9 15.9 -86.0 -49.4 -1.1 8.6 -33.0 40 48 A V E -aC 4 98A 1 -37,-1.8 -35,-1.6 58,-0.2 2,-0.3 -0.857 61.5-165.7-124.7 156.1 -0.7 10.6 -29.9 41 49 A V E -aC 5 97A 0 56,-1.7 56,-2.3 -2,-0.3 2,-0.4 -0.988 5.8-158.1-144.1 130.6 0.2 9.8 -26.3 42 50 A I E -aC 6 96A 1 -37,-2.3 -35,-2.0 -2,-0.3 2,-0.3 -0.912 10.7-163.5-109.4 136.6 -0.3 12.0 -23.2 43 51 A F E -aC 7 95A 2 52,-2.3 52,-1.3 -2,-0.4 2,-0.3 -0.924 4.3-169.6-118.7 149.5 1.8 11.5 -20.0 44 52 A N E +a 8 0A 0 -37,-1.9 -35,-2.7 -2,-0.3 -34,-0.3 -0.944 66.8 23.4-129.6 156.1 1.2 12.7 -16.5 45 53 A E E + 0 0 28 47,-0.4 -34,-2.3 -2,-0.3 2,-1.6 0.802 64.7 146.7 59.2 31.7 3.5 12.7 -13.4 46 54 A A E +a 11 0A 4 47,-1.8 47,-0.3 1,-0.2 -1,-0.2 -0.673 23.1 142.8 -88.3 74.3 6.7 12.5 -15.5 47 55 A F + 0 0 18 -2,-1.6 2,-0.6 -36,-0.9 44,-0.3 0.911 35.5 82.4 -85.0 -51.9 8.2 14.6 -12.7 48 56 A D S > S- 0 0 13 -37,-2.4 4,-2.5 -3,-0.3 5,-0.2 -0.481 71.5-147.6 -60.7 109.5 11.8 13.2 -12.3 49 57 A N H > S+ 0 0 74 -2,-0.6 4,-2.1 1,-0.2 5,-0.2 0.882 91.6 46.2 -45.3 -52.5 13.7 15.0 -15.0 50 58 A G H > S+ 0 0 31 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.916 116.7 41.6 -62.4 -47.8 16.2 12.1 -15.7 51 59 A A H > S+ 0 0 0 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.799 113.8 55.1 -70.0 -29.7 13.6 9.2 -15.8 52 60 A S H X S+ 0 0 1 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.903 106.3 49.0 -70.7 -40.6 11.2 11.4 -17.8 53 61 A D H X S+ 0 0 76 -4,-2.1 4,-2.0 -5,-0.2 -1,-0.2 0.837 110.0 53.5 -70.5 -27.7 13.7 12.2 -20.6 54 62 A K H X S+ 0 0 81 -4,-1.2 4,-3.0 2,-0.2 -2,-0.2 0.946 107.8 48.9 -68.2 -50.0 14.5 8.5 -20.8 55 63 A L H X S+ 0 0 1 -4,-2.0 4,-0.7 1,-0.2 -2,-0.2 0.881 110.6 52.2 -55.9 -40.5 10.9 7.6 -21.2 56 64 A L H >X S+ 0 0 16 -4,-2.1 4,-0.6 2,-0.2 3,-0.6 0.892 110.3 47.5 -64.4 -40.1 10.7 10.3 -23.9 57 65 A S H >X S+ 0 0 76 -4,-2.0 3,-1.3 1,-0.2 4,-0.6 0.931 104.3 61.6 -62.3 -48.8 13.8 8.8 -25.7 58 66 A N H 3< S+ 0 0 61 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.693 116.2 31.6 -52.9 -22.4 12.2 5.3 -25.5 59 67 A V H - 0 0 3 26,-0.1 3,-1.8 1,-0.1 4,-0.4 -0.715 56.4 -97.9 -83.2 129.2 7.5 18.6 -19.9 70 78 A L T 3 S+ 0 0 0 24,-3.8 22,-2.6 -2,-0.5 23,-0.8 -0.085 102.0 7.0 -44.8 134.6 5.0 21.2 -18.5 71 79 A G T 3 S+ 0 0 5 20,-0.2 -1,-0.2 2,-0.2 3,-0.1 0.529 92.0 112.2 70.3 8.1 6.5 23.7 -16.1 72 80 A R S < S- 0 0 62 -3,-1.8 2,-0.3 1,-0.3 -2,-0.1 0.922 90.5 -38.8 -77.4 -44.4 10.2 22.6 -16.5 73 81 A S - 0 0 46 -4,-0.4 -1,-0.3 2,-0.2 -2,-0.2 -0.946 54.4 -99.7-165.6-177.9 11.2 25.9 -18.2 74 82 A Q S > S+ 0 0 117 -2,-0.3 3,-0.7 -3,-0.1 2,-0.2 0.605 86.7 94.3 -93.7 -8.4 10.1 28.5 -20.7 75 83 A S T 3 S+ 0 0 87 1,-0.2 -2,-0.2 3,-0.0 3,-0.1 -0.533 73.9 33.8 -90.2 150.6 12.0 27.3 -23.7 76 84 A G T 3 S+ 0 0 56 1,-0.3 2,-0.4 -2,-0.2 -1,-0.2 0.330 96.0 108.2 92.5 -4.7 10.8 24.9 -26.4 77 85 A W < - 0 0 24 -3,-0.7 -1,-0.3 1,-0.1 29,-0.2 -0.850 66.8-144.5-110.4 141.3 7.3 26.4 -26.2 78 86 A D S S- 0 0 96 27,-2.2 2,-0.3 -2,-0.4 28,-0.2 0.708 89.6 -7.0 -69.7 -19.7 5.4 28.7 -28.6 79 87 A K E -n 106 0B 113 26,-0.7 28,-1.5 2,-0.0 2,-0.3 -0.978 57.3-146.0-168.6 165.4 3.9 30.3 -25.6 80 88 A T E +n 107 0B 40 -2,-0.3 2,-0.2 26,-0.2 28,-0.2 -0.937 25.6 176.3-146.1 112.8 3.6 30.1 -21.8 81 89 A E E +n 108 0B 37 26,-2.7 28,-2.0 -2,-0.3 -2,-0.0 -0.720 36.9 25.3-119.1 169.1 0.4 31.2 -20.0 82 90 A G E S-n 109 0B 32 -2,-0.2 2,-2.4 26,-0.2 28,-0.2 -0.212 111.4 -20.6 76.7-168.9 -1.0 31.2 -16.4 83 91 A S S S+ 0 0 70 26,-1.1 2,-0.5 29,-0.0 -1,-0.2 -0.286 72.0 171.5 -73.5 56.8 0.9 31.3 -13.1 84 92 A Y - 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0 0 58 0, 0.0 29,-1.7 0, 0.0 2,-0.7 -0.103 36.1-129.1 -57.7 146.3 4.2 17.0 -36.6 102 110 A I E - O 0 129B 22 27,-0.2 27,-0.2 1,-0.2 3,-0.1 -0.868 22.0-176.5 -99.3 109.0 3.3 19.5 -33.9 103 111 A K E S+ 0 0 126 25,-2.2 2,-0.3 -2,-0.7 26,-0.2 0.801 72.3 10.1 -73.3 -34.2 2.5 22.8 -35.6 104 112 A E E - O 0 128B 50 24,-1.1 24,-2.4 2,-0.0 2,-0.4 -0.989 63.1-170.4-150.1 138.1 1.9 24.7 -32.3 105 113 A K E + O 0 127B 42 -2,-0.3 -27,-2.2 22,-0.2 -26,-0.7 -0.979 8.4 177.2-139.4 126.1 2.6 23.9 -28.6 106 114 A I E -nO 79 126B 1 20,-2.3 20,-3.2 -2,-0.4 2,-0.4 -0.969 13.7-154.5-132.4 137.5 1.5 25.8 -25.6 107 115 A Q E -nO 80 125B 0 -28,-1.5 -26,-2.7 -2,-0.4 2,-0.4 -0.896 9.9-173.3-113.4 144.2 1.9 25.3 -21.8 108 116 A H E -nO 81 124B 9 16,-2.2 16,-2.6 -2,-0.4 2,-0.5 -0.984 11.8-154.0-141.0 124.8 -0.4 26.7 -19.2 109 117 A V E -nO 82 123B 4 -28,-2.0 -26,-1.1 -2,-0.4 14,-0.3 -0.870 35.9-105.4 -99.1 128.9 0.0 26.5 -15.4 110 118 A F - 0 0 13 12,-2.4 52,-0.1 -2,-0.5 12,-0.1 -0.203 20.3-159.5 -57.2 139.2 -3.3 26.7 -13.5 111 119 A K S S+ 0 0 141 50,-0.1 2,-0.4 -29,-0.1 -1,-0.1 0.679 79.2 71.2 -89.1 -23.8 -4.0 30.0 -11.7 112 120 A S S S+ 0 0 38 46,-0.1 2,-0.3 49,-0.1 -2,-0.0 -0.751 71.7 105.3 -90.9 138.1 -6.4 28.2 -9.4 113 121 A G - 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